CHEBI:177488 - bolmantalate

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name bolmantalate
ChEBI ID CHEBI:177488
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H40O3
Net Charge 0
Average Mass 436.636
Monoisotopic Mass 436.29775
InChI InChI=1S/C29H40O3/c1-28-9-8-23-22-5-3-21(30)13-20(22)2-4-24(23)25(28)6-7-26(28)32-27(31)29-14-17-10-18(15-29)12-19(11-17)16-29/h13,17-19,22-26H,2-12,14-16H2,1H3/t17?,18?,19?,22-,23+,24+,25-,26-,28-,29?/m0/s1
InChIKey NCXAMLZZPQRJGY-PVAKYVEVSA-N
SMILES O([C@@H]1[C@@]2([C@]([C@]3([C@](CC2)([C@@]4(C(CC3)=CC(=O)CC4)[H])[H])[H])(CC1)[H])C)C(=O)C56CC7CC(C5)CC(C6)C7
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
ChEBI Ontology
Outgoing bolmantalate (CHEBI:177488) is a steroid ester (CHEBI:47880)
IUPAC Name
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] adamantane-1-carboxylate
Manual Xrefs Databases
10128607 ChemSpider
D03147 KEGG DRUG
View more database links
Registry Number Type Source
1491-81-2 CAS Registry Number ChemIDplus